[
  {
    "molid": "mol5149",
    "smiles": "Nc1ccc2cc3c(ccc4ccccc43)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3c(ccc4ccccc43)nc2c1",
        "std_free_energy": -5.229429244995117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1",
        "std_free_energy": -6.00424861907959,
        "relative_population": 0.28632531478713724
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1",
        "std_free_energy": -6.917547225952148,
        "relative_population": 0.7136746852128628
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]